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Ir4Os2Ru3

Alexandria ALEX

Alex-ID: agm005672026 · Space group: P-1 (#2)

Basic Information

Formula
Ir4Os2Ru3
Alex-ID
agm005672026
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.54
ų
Cell a
4.7620
Å
Cell b
7.0089
Å
Cell c
8.4720
Å
α angle
71.70
°
β angle
73.73
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Os2Ru3
Ir
8.00 · 44.4%
Os
4.00 · 22.2%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.0278
eV/atom
Corrected total energy
-171.9626
eV
Raw total energy
-171.9626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
15.9683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Ir4Ru IrOs5 IrRu

Computed at

2023-06-28 02:15:12.842794

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672026).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005672026
data_agm005672026
_cell_length_a     4.76204
_cell_length_b     7.00893
_cell_length_c     8.47203
_cell_angle_alpha  71.69824
_cell_angle_beta   73.72881
_cell_angle_gamma  89.93600
_cell_volume       256.53941
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ir1 Ir 0.50207 0.08701 0.82921 1.00000
  Ir2 Ir 0.94417 0.19501 0.94426 1.00000
  Ir3 Ir 0.49793 0.91299 0.17079 1.00000
  Ir4 Ir 0.05583 0.80499 0.05574 1.00000
  Ir5 Ir 0.61316 0.85980 0.61046 1.00000
  Ir6 Ir 0.83227 0.41502 0.16969 1.00000
  Ir7 Ir 0.38684 0.14020 0.38954 1.00000
  Ir8 Ir 0.16773 0.58498 0.83031 1.00000
  Os1 Os 0.16389 0.74896 0.50065 1.00000
  Os2 Os 0.27552 0.52707 0.27839 1.00000
  Os3 Os 0.83611 0.25104 0.49935 1.00000
  Os4 Os 0.72448 0.47293 0.72161 1.00000
  Ru1 Ru 0.05503 0.97424 0.72155 1.00000
  Ru2 Ru 0.39042 0.30792 0.05267 1.00000
  Ru3 Ru 0.94497 0.02576 0.27845 1.00000
  Ru4 Ru 0.60958 0.69208 0.94733 1.00000
  Ru5 Ru 0.27773 0.36491 0.60772 1.00000
  Ru6 Ru 0.72227 0.63509 0.39228 1.00000
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